DICP OpenIR
Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface
Gu Xiangkui; Ding Wuchen; Huang Chuanqi; Li Weixue
KeywordPalladium Doping Zinc Oxide Water Dissociation Density Functional Theory
Source PublicationCHINESE JOURNAL OF CATALYSIS
2012-08-01
DOI10.3724/SP.J.1088.2012.20526
Volume33Issue:8Pages:1427-1431
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordTOTAL-ENERGY CALCULATIONS ; ELASTIC BAND METHOD ; GAS SHIFT REACTION ; WAVE BASIS-SET ; ZNO(10(1)OVER-BAR0) SURFACE ; SADDLE-POINTS ; ADSORPTION ; METALS ; PATHS
AbstractWater monomer adsorption and dissociation on clean and Pd-doped ZnO(11 (2) over bar0) surface were investigated by using density functional theory calculations. It was found that water monomer on clean ZnO(11 (2) over bar0) prefers the molecular adsorption rather than dissociation. However, its dissociation on Pd-doped ZnO became exothermic with reaction energy of -0.21 eV and kinetically facile with barrier of 0.36 eV, due to enhanced bonding strength of the product OH and H.
Language英语
WOS IDWOS:000307624400027
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138059
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Gu Xiangkui,Ding Wuchen,Huang Chuanqi,et al. Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface[J]. CHINESE JOURNAL OF CATALYSIS,2012,33(8):1427-1431.
APA Gu Xiangkui,Ding Wuchen,Huang Chuanqi,&Li Weixue.(2012).Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface.CHINESE JOURNAL OF CATALYSIS,33(8),1427-1431.
MLA Gu Xiangkui,et al."Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface".CHINESE JOURNAL OF CATALYSIS 33.8(2012):1427-1431.
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